| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2252532
Max Phase: Preclinical
Molecular Formula: C14H21ClN6O4S
Molecular Weight: 404.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](C(C)C)N1CN/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1
Standard InChI: InChI=1S/C14H21ClN6O4S/c1-4-25-12(22)11(9(2)3)20-7-17-14(18-21(23)24)19(8-20)6-10-5-16-13(15)26-10/h5,9,11H,4,6-8H2,1-3H3,(H,17,18)/t11-/m0/s1
Standard InChI Key: NVKSJJINQXHYJD-NSHDSACASA-N
Associated Targets(non-human)
Aphis medicaginis 140 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 404.88 | Molecular Weight (Monoisotopic): 404.1034 | AlogP: 1.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.04 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -0.76 |
References
| 1. Sun C, Zhu J, Wang H, Jin J, Xing J, Yang D.. (2011) Chiral 1,5-disubstituted 1,3,5-hexahydrotriazine-2-N-nitroimine analogues as novel potent neonicotinoids: Synthesis, insecticidal evaluation and molecular docking studies., 46 (1): [PMID:21093112] [10.1016/j.ejmech.2010.09.047] |
Source
Source(1):